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MnCo

Alexandria ALEX

Alex-ID: agm004463752 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
MnCo
Alex-ID
agm004463752
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
182.26
ų
Cell a
4.6952
Å
Cell b
4.3020
Å
Cell c
9.0232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo
Mn
8.00 · 50.0%
Co
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.1456
eV/atom
Corrected total energy
-128.0165
eV
Raw total energy
-128.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
22.8357
Total magnetisation
3.6133
μB

Additional Information

Prototype ID

AB_1733_spg59

Decomposition

Mn3Co2 Co

Computed at

2022-05-30 09:08:53.311829

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004463752).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004463752
data_agm004463752
_cell_length_a     4.69521
_cell_length_b     4.30200
_cell_length_c     9.02318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.25724
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.21708 0.41234 0.06287 1.00000
  Mn2 Mn 0.71708 0.08766 0.93713 1.00000
  Mn3 Mn 0.78292 0.91234 0.43713 1.00000
  Mn4 Mn 0.28292 0.58766 0.56287 1.00000
  Mn5 Mn 0.42576 0.07361 0.67825 1.00000
  Mn6 Mn 0.92576 0.42639 0.32175 1.00000
  Mn7 Mn 0.57424 0.57361 0.82175 1.00000
  Mn8 Mn 0.07424 0.92639 0.17825 1.00000
  Co1 Co 0.71979 0.58329 0.08189 1.00000
  Co2 Co 0.21979 0.91671 0.91811 1.00000
  Co3 Co 0.28021 0.08329 0.41811 1.00000
  Co4 Co 0.78021 0.41671 0.58189 1.00000
  Co5 Co 0.07621 0.40961 0.80308 1.00000
  Co6 Co 0.57621 0.09039 0.19692 1.00000
  Co7 Co 0.92379 0.90961 0.69692 1.00000
  Co8 Co 0.42379 0.59039 0.30308 1.00000
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